Hi,
I have a HEME residue to parametrize.
I used Gaussian 03 to generate MEP around my molecule.
Then:
espgen -i G03.log -o sustiva.esp and I got more than 100 000 ESP points-
~110 000.
Finally I got RESP charges for my heme molecule however charge for Fe atom
was suspiciously low = +0.2.
I found in
http://signe.teokem.lu.se/~ulf/Methods/resp.html that RESP can't
handle more than 100 000 ESP points so
I decreased the number of ESP points: I changed IOp(6/33=2,6/41=10,6/42=17)
to IOp(6/33=2,6/41=10,6/42=12)and this time RESP charge for iron was fine.
However I still would like to know how I should recompile RESP to overcome
this 100 000 points limit.
Thanks,
Regards,
Karol
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Received on Sun Jan 11 2009 - 01:14:21 PST
